iprovalicarb_CONF393_octanol

Title:	iprovalicarb_CONF393_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399013
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H28N2O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

51
iprovalicarb_CONF393_octanol
O	1.771520	-2.259418	-1.067446
O	0.798905	3.109523	0.737092
O	0.459250	2.429665	-1.386908
N	0.471118	-1.285566	0.507353
N	1.571628	1.138487	0.126217
C	1.992619	0.105191	-0.788161
C	3.523904	0.045352	-0.930699
C	1.401252	-1.266241	-0.452419
C	-0.271178	-2.465600	0.914403
C	4.058925	1.365425	-1.471112
C	4.223934	-0.337821	0.368813
C	-1.687811	-2.427555	0.382850
C	-0.238625	-2.602338	2.431536
C	0.910085	2.249833	-0.274137
C	-2.553662	-1.389005	0.720345
C	-2.164640	-3.435593	-0.445034
C	-4.340127	-2.382018	-0.578607
C	-3.855013	-1.366979	0.246177
C	-3.470731	-3.413475	-0.918251
C	0.168683	4.386074	0.501709
C	-5.760824	-2.371033	-1.058654
C	1.158884	5.346107	-0.127195
C	-0.323020	4.865917	1.850008
H	1.579458	0.354742	-1.769286
H	3.734503	-0.729549	-1.671224
H	0.234724	-3.327754	0.479921
H	5.128561	1.289902	-1.673423
H	3.921808	2.183631	-0.760820
H	3.567724	1.647566	-2.404388
H	3.872821	-1.291635	0.766947
H	5.298050	-0.436052	0.204415
H	4.094225	0.418072	1.147397
H	0.208142	-0.404830	0.925546
H	1.998592	1.162798	1.041761
H	-0.785303	-3.491758	2.745040
H	0.788170	-2.694017	2.787986
H	-0.693386	-1.740893	2.924550
H	-2.215094	-0.581424	1.360724
H	-1.509225	-4.251245	-0.728481
H	-4.506484	-0.545619	0.522281
H	-3.814303	-4.212981	-1.564637
H	-0.686029	4.244507	-0.163721
H	-6.116805	-1.356481	-1.239468
H	-5.878578	-2.937614	-1.982243
H	-6.429367	-2.817358	-0.318715
H	2.024528	5.499523	0.519778
H	1.510806	4.995838	-1.097748
H	0.682726	6.314880	-0.283160
H	-0.836715	5.820188	1.732470
H	0.501165	5.014319	2.550112
H	-1.030177	4.162951	2.292083

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C8	1.225462
O2	C14	1.331920
O2	C20	1.442972
O3	C14	1.214023
N4	C8	1.336669
N4	H33	1.009821
N4	C9	1.452299
N5	C14	1.353888
N5	H34	1.010500
N5	C6	1.442574
C6	C7	1.539068
C6	C8	1.530772
C6	H24	1.093428
C7	H25	1.092337
C7	C11	1.524990
C7	C10	1.523446
C9	C13	1.523630
C9	H26	1.089964
C9	C12	1.513554
C10	H28	1.092143
C10	H27	1.091217
C10	H29	1.091735
C11	H31	1.091055
C11	H30	1.091582
C11	H32	1.092882
C12	C16	1.388848
C12	C15	1.393624
C13	H35	1.090050
C13	H37	1.091768
C13	H36	1.090766
C15	C18	1.385220
C15	H38	1.084851
C16	C19	1.389351
C16	H39	1.084066
C17	C21	1.499649
C17	C19	1.391083
C17	C18	1.394958
C18	H40	1.084103
C19	H41	1.084005
C20	H42	1.092415
C20	C23	1.513252
C20	C22	1.515811
C21	H43	1.090290
C21	H45	1.092550
C21	H44	1.089907
C22	H46	1.091536
C22	H47	1.090188
C22	H48	1.090675
C23	H49	1.090106
C23	H51	1.090717
C23	H50	1.091535

Solvation input


CPCM Dielectric	-0.03925036Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1038.16635711	Eh
Nuclear Repulsion	1994.29790760	Eh
Electronic Energy	-3032.46426472	Eh
One Electron Energy	-5373.65779464	Eh
Two Electron Energy	2341.19352993	Eh
Potential Energy	-2071.55778404	Eh
Kinetic Energy	1033.39142693	Eh
Virial Ratio	2.00462064
Dispersion correction	-0.023924830	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.82762	-5.29104	-0.46342
y	11.44454	-10.09354	1.35100
z	6.56568	-4.20655	2.35913
μ [Debye]			7.00976

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1038.16635711	Eh
Final Single Point Energy	-1038.19028194
CPCM Dielectric	-0.03925036	Eh
Nuclear Repulsion	1994.2979076	Eh
Dispersion correction	-0.023924830	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License